3-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 545468
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=c1[nH]c2CCCCc2cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H29N3O2/c25-20-18(9-16-3-1-2-4-19(16)22-20)21(26)24-12-15-7-8-17(13-24)23(11-15)10-14-5-6-14/h9,14-15,17H,1-8,10-13H2,(H,22,25)/t15-,17-/m1/s1
• InChIKey: DVFGLWMBZUXXAN-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.971426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9090787
• LogD (pH = 7.4): -0.43699405
• Log P: 1.2836976
• 摩尔折射率: 102.9726 cm^3
• 极化性: 39.22456 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.28
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3